
 CHEMBL2096716

185191  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL2096716

>  <PubChem CID>
91900698

>  <Formula>
C67H84N18O16

>  <Molecular Weight>
1397.519000

>  <IUPAC Name>


>  <XlogP>
-3.8

>  <Hydrogen Bond Donors>
18

>  <Hydrogen Bond Acceptors>
19

>  <Canonical SMILES>
CC1C(=O)NC(C(=O)NC(N(C(=O)CC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)N1)CC(=O)N)CCCNC(=N)N)CC3=CC=CC=C3)CC4=CN=CN4)NC(=O)C(CC5=CC=C(C=C5)O)N)C(CC6=CC=C(C=C6)O)C(=O)N)(C)C(=O)O)CC7=CC=CC=C7

>  <Isomeric SMILES>
C[C@H]1C(=O)N[C@H](C(=O)NC(N(C(=O)C[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N1)CC(=O)N)CCCNC(=N)N)CC3=CC=CC=C3)CC4=CN=CN4)NC(=O)[C@H](CC5=CC=C(C=C5)O)N)[C@@H](CC6=CC=C(C=C6)O)C(=O)N)(C)C(=O)O)CC7=CC=CC=C7

>  <InChI Std. ID>
InChI=1S/C67H84N18O16/c1-36-56(91)78-47(29-38-13-7-4-8-14-38)62(97)83-67(2,65(100)101)85(52(55(70)90)30-40-19-23-43(87)24-20-40)54(89)33-50(79-57(92)44(68)27-39-17-21-42(86)22-18-39)61(96)81-48(31-41-34-73-35-75-41)60(95)80-46(28-37-11-5-3-6-12-37)59(94)77-45(15-9-25-74-66(71)72)64(99)84-26-10-16-51(84)63(98)82-49(32-53(69)88)58(93)76-36/h3-8,11-14,17-24,34-36,44-52,86-87H,9-10,15-16,25-33,68H2,1-2H3,(H2,69,88)(H2,70,90)(H,73,75)(H,76,93)(H,77,94)(H,78,91)(H,79,92)(H,80,95)(H,81,96)(H,82,98)(H,83,97)(H,100,101)(H4,71,72,74)/t36-,44-,45-,46+,47-,48-,49-,50-,51-,52-,67?/m0/s1

>  <InChI Key>
DFSDYEQMHZIDQN-GZFWIBJLSA-N

